37 |
|
printf("\n"); |
38 |
|
printf(" -h, --help Print help and exit\n"); |
39 |
|
printf(" -V, --version Print version and exit\n"); |
40 |
– |
printf(" -I, --include=STRING File name that should be included at the top of \n the output bass file.\n"); |
40 |
|
printf(" -o, --output=STRING Output file name\n"); |
41 |
< |
printf(" --latticetype=STRING Lattice type string. Valid types are fcc,hcp,bcc \n and hcp-water.\n"); |
42 |
< |
printf(" --density=DOUBLE density g/cm^3\n"); |
44 |
< |
printf(" --ndensity=DOUBLE number density\n"); |
41 |
> |
printf(" --latticetype=STRING Lattice type string. Valid types are fcc,hcp,bcc \n and hcp-water. (default=`fcc')\n"); |
42 |
> |
printf(" --density=DOUBLE density (g/cm^3)\n"); |
43 |
|
printf(" --nx=INT number of unit cells in x\n"); |
44 |
|
printf(" --ny=INT number of unit cells in y\n"); |
45 |
|
printf(" --nz=INT number of unit cells in z\n"); |
48 |
– |
printf(" --a1=DOUBLE lattice spacing in Angstroms h - for cubic \n lattice, specify this parameter\n"); |
49 |
– |
printf(" --a2=DOUBLE lattice spacing in Angstroms k\n"); |
50 |
– |
printf(" --a3=DOUBLE lattice spacing in Angstroms l\n"); |
46 |
|
} |
47 |
|
|
48 |
|
|
64 |
|
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
65 |
|
{ |
66 |
|
int c; /* Character of the parsed option. */ |
72 |
– |
int i; /* Counter */ |
73 |
– |
struct include_list |
74 |
– |
{ |
75 |
– |
char * include_arg; |
76 |
– |
struct include_list * next; |
77 |
– |
}; |
78 |
– |
struct include_list * include_list = NULL,* include_new = NULL; |
79 |
– |
|
67 |
|
int missing_required_options = 0; |
68 |
|
|
69 |
|
args_info->help_given = 0 ; |
70 |
|
args_info->version_given = 0 ; |
84 |
– |
args_info->include_given = 0 ; |
71 |
|
args_info->output_given = 0 ; |
72 |
|
args_info->latticetype_given = 0 ; |
73 |
|
args_info->density_given = 0 ; |
88 |
– |
args_info->ndensity_given = 0 ; |
74 |
|
args_info->nx_given = 0 ; |
75 |
|
args_info->ny_given = 0 ; |
76 |
|
args_info->nz_given = 0 ; |
92 |
– |
args_info->a1_given = 0 ; |
93 |
– |
args_info->a2_given = 0 ; |
94 |
– |
args_info->a3_given = 0 ; |
77 |
|
#define clear_args() { \ |
96 |
– |
args_info->include_arg = NULL; \ |
78 |
|
args_info->output_arg = NULL; \ |
79 |
< |
args_info->latticetype_arg = NULL; \ |
79 |
> |
args_info->latticetype_arg = gengetopt_strdup("fcc") ;\ |
80 |
|
} |
81 |
|
|
82 |
|
clear_args(); |
97 |
|
static struct option long_options[] = { |
98 |
|
{ "help", 0, NULL, 'h' }, |
99 |
|
{ "version", 0, NULL, 'V' }, |
119 |
– |
{ "include", 1, NULL, 'I' }, |
100 |
|
{ "output", 1, NULL, 'o' }, |
101 |
|
{ "latticetype", 1, NULL, 0 }, |
102 |
|
{ "density", 1, NULL, 0 }, |
123 |
– |
{ "ndensity", 1, NULL, 0 }, |
103 |
|
{ "nx", 1, NULL, 0 }, |
104 |
|
{ "ny", 1, NULL, 0 }, |
105 |
|
{ "nz", 1, NULL, 0 }, |
127 |
– |
{ "a1", 1, NULL, 0 }, |
128 |
– |
{ "a2", 1, NULL, 0 }, |
129 |
– |
{ "a3", 1, NULL, 0 }, |
106 |
|
{ NULL, 0, NULL, 0 } |
107 |
|
}; |
108 |
|
|
109 |
|
stop_char = 0; |
110 |
< |
c = getopt_long (argc, argv, "hVI:o:", long_options, &option_index); |
110 |
> |
c = getopt_long (argc, argv, "hVo:", long_options, &option_index); |
111 |
|
|
112 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
113 |
|
|
123 |
|
cmdline_parser_print_version (); |
124 |
|
exit (EXIT_SUCCESS); |
125 |
|
|
150 |
– |
case 'I': /* File name that should be included at the top of the output bass file.. */ |
151 |
– |
args_info->include_given++; |
152 |
– |
include_new = (struct include_list *) malloc (sizeof (struct include_list)); |
153 |
– |
include_new->next = include_list; |
154 |
– |
include_list = include_new; |
155 |
– |
include_new->include_arg = gengetopt_strdup (optarg); |
156 |
– |
break; |
157 |
– |
|
126 |
|
case 'o': /* Output file name. */ |
127 |
|
if (args_info->output_given) |
128 |
|
{ |
146 |
|
exit (EXIT_FAILURE); |
147 |
|
} |
148 |
|
args_info->latticetype_given = 1; |
149 |
+ |
if (args_info->latticetype_arg) |
150 |
+ |
free (args_info->latticetype_arg); /* free default string */ |
151 |
|
args_info->latticetype_arg = gengetopt_strdup (optarg); |
152 |
|
break; |
153 |
|
} |
154 |
|
|
155 |
< |
/* density g/cm^3. */ |
155 |
> |
/* density (g/cm^3). */ |
156 |
|
else if (strcmp (long_options[option_index].name, "density") == 0) |
157 |
|
{ |
158 |
|
if (args_info->density_given) |
166 |
|
break; |
167 |
|
} |
168 |
|
|
199 |
– |
/* number density. */ |
200 |
– |
else if (strcmp (long_options[option_index].name, "ndensity") == 0) |
201 |
– |
{ |
202 |
– |
if (args_info->ndensity_given) |
203 |
– |
{ |
204 |
– |
fprintf (stderr, "%s: `--ndensity' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
205 |
– |
clear_args (); |
206 |
– |
exit (EXIT_FAILURE); |
207 |
– |
} |
208 |
– |
args_info->ndensity_given = 1; |
209 |
– |
args_info->ndensity_arg = strtod (optarg, NULL); |
210 |
– |
break; |
211 |
– |
} |
212 |
– |
|
169 |
|
/* number of unit cells in x. */ |
170 |
|
else if (strcmp (long_options[option_index].name, "nx") == 0) |
171 |
|
{ |
205 |
|
} |
206 |
|
args_info->nz_given = 1; |
207 |
|
args_info->nz_arg = strtol (optarg,&stop_char,0); |
252 |
– |
break; |
253 |
– |
} |
254 |
– |
|
255 |
– |
/* lattice spacing in Angstroms h - for cubic lattice, specify this parameter. */ |
256 |
– |
else if (strcmp (long_options[option_index].name, "a1") == 0) |
257 |
– |
{ |
258 |
– |
if (args_info->a1_given) |
259 |
– |
{ |
260 |
– |
fprintf (stderr, "%s: `--a1' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
261 |
– |
clear_args (); |
262 |
– |
exit (EXIT_FAILURE); |
263 |
– |
} |
264 |
– |
args_info->a1_given = 1; |
265 |
– |
args_info->a1_arg = strtod (optarg, NULL); |
208 |
|
break; |
209 |
|
} |
210 |
|
|
269 |
– |
/* lattice spacing in Angstroms k. */ |
270 |
– |
else if (strcmp (long_options[option_index].name, "a2") == 0) |
271 |
– |
{ |
272 |
– |
if (args_info->a2_given) |
273 |
– |
{ |
274 |
– |
fprintf (stderr, "%s: `--a2' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
275 |
– |
clear_args (); |
276 |
– |
exit (EXIT_FAILURE); |
277 |
– |
} |
278 |
– |
args_info->a2_given = 1; |
279 |
– |
args_info->a2_arg = strtod (optarg, NULL); |
280 |
– |
break; |
281 |
– |
} |
282 |
– |
|
283 |
– |
/* lattice spacing in Angstroms l. */ |
284 |
– |
else if (strcmp (long_options[option_index].name, "a3") == 0) |
285 |
– |
{ |
286 |
– |
if (args_info->a3_given) |
287 |
– |
{ |
288 |
– |
fprintf (stderr, "%s: `--a3' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
289 |
– |
clear_args (); |
290 |
– |
exit (EXIT_FAILURE); |
291 |
– |
} |
292 |
– |
args_info->a3_given = 1; |
293 |
– |
args_info->a3_arg = strtod (optarg, NULL); |
294 |
– |
break; |
295 |
– |
} |
296 |
– |
|
211 |
|
|
212 |
|
case '?': /* Invalid option. */ |
213 |
|
/* `getopt_long' already printed an error message. */ |
220 |
|
} /* while */ |
221 |
|
|
222 |
|
|
223 |
+ |
if (! args_info->density_given) |
224 |
+ |
{ |
225 |
+ |
fprintf (stderr, "%s: '--density' option required\n", CMDLINE_PARSER_PACKAGE); |
226 |
+ |
missing_required_options = 1; |
227 |
+ |
} |
228 |
|
if (! args_info->nx_given) |
229 |
|
{ |
230 |
|
fprintf (stderr, "%s: '--nx' option required\n", CMDLINE_PARSER_PACKAGE); |
240 |
|
fprintf (stderr, "%s: '--nz' option required\n", CMDLINE_PARSER_PACKAGE); |
241 |
|
missing_required_options = 1; |
242 |
|
} |
324 |
– |
if (! args_info->a1_given) |
325 |
– |
{ |
326 |
– |
fprintf (stderr, "%s: '--a1' option required\n", CMDLINE_PARSER_PACKAGE); |
327 |
– |
missing_required_options = 1; |
328 |
– |
} |
243 |
|
if ( missing_required_options ) |
244 |
|
exit (EXIT_FAILURE); |
245 |
|
|
332 |
– |
if (args_info->include_given) |
333 |
– |
{ |
334 |
– |
args_info->include_arg = (char * *) malloc (args_info->include_given * sizeof (char *)); |
335 |
– |
for (i = 0; i < args_info->include_given; i++) |
336 |
– |
{ |
337 |
– |
args_info->include_arg [i] = include_list->include_arg; |
338 |
– |
include_list = include_list->next; |
339 |
– |
} |
340 |
– |
} |
341 |
– |
|
246 |
|
if (optind < argc) |
247 |
|
{ |
248 |
|
int i = 0 ; |